Research Abstracts Online
January 2010 - March 2011

PI: Traian Dumitrica, Associate Fellow

Study of Bending Deformations in Carbon Nanotubes

These researchers recently discovered that to obtain accurate microscopic modeling of bending, it is not essential to make recourse to large systems and massive parallelization. Instead, it can be achieved by a change in paradigm in atomistic modeling, through the simplifications introduced by objective molecular dynamics (MD), a recently developed scheme that performs calculations on small cells under rotational boundary conditions. Carbon nanotube (CNT) bending is simulated using objective MD in conjunction with the Tersoff potential. The researchers plan to study multi-walled CNTs. Because these systems have a significantly larger number of atoms, computations will be carried out on multiple processors (up to 10) using their own code, called TROCADERO.